Computations and ~1H NMR spectroscopy of the imide region can ditinguish isomers of hydrogen-bonded aggregates

摘要

This work reports the use of computations and ~1H NMR spectroscopy for the structural assignment of isomers of hydrogen-bonded aggregates in solution. Analysis of the hydrogen-bonded imide region of the ~1H NMR spectrum (between δ 16 and 13 ppm) shows the number and symmetries of isomers of aggregates based on the iso- cyanuric acid.melamine rosette.